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	hartrees
Energy at 0K	-2837.533930
Energy at 298.15K
HF Energy	-2837.533930
Nuclear repulsion energy	1017.584265

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A_1g	1010	968	0.00	5.10	0.23	0.37
2	A_1g	444	425	0.00	29.76	0.01	0.03
3	A_1g	222	213	0.00	1.28	0.32	0.49
4	A_1u	84	81	0.00	0.00	0.00	0.00
5	A_2u	694	665	52.72	0.00	0.00	0.00
6	A_2u	384	368	0.66	0.00	0.00	0.00
7	E_g	858	822	0.00	13.74	0.75	0.86
7	E_g	858	822	0.00	13.75	0.75	0.86
8	E_g	344	330	0.00	5.77	0.75	0.86
8	E_g	344	330	0.00	5.77	0.75	0.86
9	E_g	224	215	0.00	2.48	0.75	0.86
9	E_g	224	215	0.00	2.49	0.75	0.86
10	E_u	792	759	208.42	0.00	0.00	0.00
10	E_u	792	759	208.43	0.00	0.00	0.00
11	E_u	280	268	0.01	0.00	0.00	0.00
11	E_u	280	268	0.01	0.00	0.00	0.00
12	E_u	164	157	0.08	0.00	0.00	0.00
12	E_u	164	157	0.08	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.789
C2	0.000	0.000	-0.789
Cl3	0.000	1.672	1.390
Cl4	-1.448	-0.836	1.390
Cl5	1.448	-0.836	1.390
Cl6	0.000	-1.672	-1.390
Cl7	-1.448	0.836	-1.390
Cl8	1.448	0.836	-1.390

	C1	C2	Cl3	Cl4	Cl5	Cl6	Cl7	Cl8
C1		1.5779	1.7766	1.7766	1.7766	2.7462	2.7462	2.7462
C2	1.5779		2.7462	2.7462	2.7462	1.7766	1.7766	1.7766
Cl3	1.7766	2.7462		2.8959	2.8959	4.3481	3.2434	3.2434
Cl4	1.7766	2.7462	2.8959		2.8959	3.2434	3.2434	4.3481
Cl5	1.7766	2.7462	2.8959	2.8959		3.2434	4.3481	3.2434
Cl6	2.7462	1.7766	4.3481	3.2434	3.2434		2.8959	2.8959
Cl7	2.7462	1.7766	3.2434	3.2434	4.3481	2.8959		2.8959
Cl8	2.7462	1.7766	3.2434	4.3481	3.2434	2.8959	2.8959

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	109.762	C1	C2	Cl7	109.761
C1	C2	Cl8	109.761	C2	C1	Cl3	109.762
C2	C1	Cl4	109.761	C2	C1	Cl5	109.761
Cl3	C1	Cl4	109.179	Cl3	C1	Cl5	109.179
Cl4	C1	Cl5	109.179	Cl6	C2	Cl7	109.179
Cl6	C2	Cl8	109.179	Cl7	C2	Cl8	109.179

All results from a given calculation for C₂Cl₆ (hexachloroethane)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.339
2	C	-0.339
3	Cl	0.113
4	Cl	0.113
5	Cl	0.113
6	Cl	0.113
7	Cl	0.113
8	Cl	0.113

	x	y	z
x	15.932	0.000	0.000
y	0.000	15.933	-0.001
z	0.000	-0.001	14.858

<r²>	542.621
(<r²>)^1/2	23.294

All results from a given calculation for C2Cl6 (hexachloroethane)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₂Cl₆ (hexachloroethane)